(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate

C15H12N2O7 — CID 60596786

IUPAC(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1OC(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H12N2O7/c1-9-3-4-10(16(19)20)7-12(9)15(18)24-14-8-11(17(21)22)5-6-13(14)23-2/h3-8H,1-2H3
InChIKeyXKDCYPPOTNVZRN-UHFFFAOYSA-N
MW332.27 g/mol
LogP3.04
Rot. Bonds5

About (2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate

(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate (PubChem CID 60596786) has the molecular formula C15H12N2O7 and a molecular weight of 332.27 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
PubChem CID60596786
Molecular FormulaC15H12N2O7
Molecular Weight332.27 g/mol
Exact Mass332.06
IUPAC Name(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1OC(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H12N2O7/c1-9-3-4-10(16(19)20)7-12(9)15(18)24-14-8-11(17(21)22)5-6-13(14)23-2/h3-8H,1-2H3
InChIKeyXKDCYPPOTNVZRN-UHFFFAOYSA-N
XLogP3.04
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate
CID 60596866
(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate
CID 8908156
(2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 8908616
1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 40602594
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
(2-formyl-4-nitrophenyl) 2-methylbenzoate
CID 4922391
(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
CID 55478552
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
2-methoxy-4-nitrobenzoate
CID 6995516

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate?
The IUPAC name of (2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate (CID 60596786) is (2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate?
The canonical SMILES for (2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate is COc1ccc([N+](=O)[O-])cc1OC(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of (2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate?
The InChIKey is XKDCYPPOTNVZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7/c1-9-3-4-10(16(19)20)7-12(9)15(18)24-14-8-11(17(21)22)5-6-13(14)23-2/h3-8H,1-2H3.
What are the key properties of (2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate?
(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate has a molecular weight of 332.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate is sourced from PubChem (CID 60596786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).